1-(2-chlorophenyl)sulfonyl-3-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl]urea

C17H19Cl4N7O4S — CID 110191384

About 1-(2-chlorophenyl)sulfonyl-3-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl]urea

1-(2-chlorophenyl)sulfonyl-3-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl]urea (PubChem CID 110191384) has the molecular formula C17H19Cl4N7O4S and a molecular weight of 559.26 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfonyl-3-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl]urea.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)sulfonyl-3-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl]urea
• PubChem CID: 110191384
• Molecular Formula: C17H19Cl4N7O4S
• Molecular Weight: 559.26 g/mol
• Exact Mass: 557.00
• IUPAC Name: 1-(2-chlorophenyl)sulfonyl-3-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl]urea
• SMILES: O=C(NCCNc1nc(N2CCOCC2)nc(C(Cl)(Cl)Cl)n1)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H19Cl4N7O4S/c18-11-3-1-2-4-12(11)33(30,31)27-16(29)23-6-5-22-14-24-13(17(19,20)21)25-15(26-14)28-7-9-32-10-8-28/h1-4H,5-10H2,(H2,23,27,29)(H,22,24,25,26)
• InChIKey: NDIMJFGUBPCZHF-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 138.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.26
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl]urea?

The IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl]urea (CID 110191384) is 1-(2-chlorophenyl)sulfonyl-3-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl]urea.

What is the SMILES notation for 1-(2-chlorophenyl)sulfonyl-3-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl]urea?

The canonical SMILES for 1-(2-chlorophenyl)sulfonyl-3-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl]urea is O=C(NCCNc1nc(N2CCOCC2)nc(C(Cl)(Cl)Cl)n1)NS(=O)(=O)c1ccccc1Cl.

What is the InChIKey of 1-(2-chlorophenyl)sulfonyl-3-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl]urea?

The InChIKey is NDIMJFGUBPCZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl4N7O4S/c18-11-3-1-2-4-12(11)33(30,31)27-16(29)23-6-5-22-14-24-13(17(19,20)21)25-15(26-14)28-7-9-32-10-8-28/h1-4H,5-10H2,(H2,23,27,29)(H,22,24,25,26).

What are the key properties of 1-(2-chlorophenyl)sulfonyl-3-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl]urea?

1-(2-chlorophenyl)sulfonyl-3-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl]urea has a molecular weight of 559.26 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)sulfonyl-3-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl]urea is sourced from PubChem (CID 110191384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).